./iterations/neb0_image07_iter226_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:02:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.225 0.497- 5 1.64 6 1.64
2 0.596 0.459 0.427- 8 1.64 6 1.64
3 0.310 0.349 0.675- 5 1.65 7 1.65
4 0.351 0.551 0.500- 7 1.65 8 1.65
5 0.335 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.298 0.454- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.648- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.589 0.432- 17 1.48 16 1.48 2 1.64 4 1.65
9 0.343 0.099 0.675- 5 1.48
10 0.223 0.200 0.486- 5 1.49
11 0.659 0.233 0.327- 6 1.49
12 0.717 0.286 0.563- 6 1.49
13 0.147 0.550 0.646- 7 1.49
14 0.367 0.579 0.756- 7 1.49
15 0.341 0.929 0.506- 18 0.75
16 0.471 0.632 0.292- 8 1.48
17 0.558 0.694 0.517- 8 1.48
18 0.312 0.873 0.548- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475458460 0.225207950 0.497037140
0.596489260 0.459392280 0.426637310
0.309735420 0.348602720 0.674521320
0.350694230 0.551153950 0.499731480
0.335439100 0.214435450 0.582078690
0.616058800 0.298359870 0.453673100
0.290990670 0.510765080 0.647888010
0.496320950 0.589257110 0.431979670
0.343422820 0.099000500 0.674624010
0.223130960 0.200027210 0.485751910
0.659083160 0.232723750 0.327472540
0.717252740 0.286480430 0.562815240
0.147328910 0.550277140 0.646332580
0.367000610 0.579188300 0.756363770
0.340690760 0.928614100 0.506417240
0.470696810 0.632379490 0.292216020
0.557953470 0.693800870 0.517460650
0.312338750 0.872851620 0.548057070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47545846 0.22520795 0.49703714
0.59648926 0.45939228 0.42663731
0.30973542 0.34860272 0.67452132
0.35069423 0.55115395 0.49973148
0.33543910 0.21443545 0.58207869
0.61605880 0.29835987 0.45367310
0.29099067 0.51076508 0.64788801
0.49632095 0.58925711 0.43197967
0.34342282 0.09900050 0.67462401
0.22313096 0.20002721 0.48575191
0.65908316 0.23272375 0.32747254
0.71725274 0.28648043 0.56281524
0.14732891 0.55027714 0.64633258
0.36700061 0.57918830 0.75636377
0.34069076 0.92861410 0.50641724
0.47069681 0.63237949 0.29221602
0.55795347 0.69380087 0.51746065
0.31233875 0.87285162 0.54805707
position of ions in cartesian coordinates (Angst):
4.75458460 2.25207950 4.97037140
5.96489260 4.59392280 4.26637310
3.09735420 3.48602720 6.74521320
3.50694230 5.51153950 4.99731480
3.35439100 2.14435450 5.82078690
6.16058800 2.98359870 4.53673100
2.90990670 5.10765080 6.47888010
4.96320950 5.89257110 4.31979670
3.43422820 0.99000500 6.74624010
2.23130960 2.00027210 4.85751910
6.59083160 2.32723750 3.27472540
7.17252740 2.86480430 5.62815240
1.47328910 5.50277140 6.46332580
3.67000610 5.79188300 7.56363770
3.40690760 9.28614100 5.06417240
4.70696810 6.32379490 2.92216020
5.57953470 6.93800870 5.17460650
3.12338750 8.72851620 5.48057070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710291E+03 (-0.1432220E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -2884.76117635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13842976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00169934
eigenvalues EBANDS = -269.96613072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.02912033 eV
energy without entropy = 371.03081967 energy(sigma->0) = 371.02968678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673027E+03 (-0.3553329E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -2884.76117635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13842976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00966610
eigenvalues EBANDS = -637.28015665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72645985 eV
energy without entropy = 3.71679375 energy(sigma->0) = 3.72323781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1002937E+03 (-0.9998678E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -2884.76117635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13842976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528425
eigenvalues EBANDS = -737.57945939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56722475 eV
energy without entropy = -96.58250899 energy(sigma->0) = -96.57231950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4507345E+01 (-0.4495298E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -2884.76117635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13842976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01918395
eigenvalues EBANDS = -742.09070427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07456994 eV
energy without entropy = -101.09375388 energy(sigma->0) = -101.08096459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9100023E-01 (-0.9094222E-01)
number of electron 50.0000046 magnetization
augmentation part 2.6912808 magnetization
Broyden mixing:
rms(total) = 0.22614E+01 rms(broyden)= 0.22605E+01
rms(prec ) = 0.27635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -2884.76117635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13842976
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01886822
eigenvalues EBANDS = -742.18138878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16557017 eV
energy without entropy = -101.18443839 energy(sigma->0) = -101.17185958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8599298E+01 (-0.3072655E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1217480 magnetization
Broyden mixing:
rms(total) = 0.11832E+01 rms(broyden)= 0.11828E+01
rms(prec ) = 0.13151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -2986.07216831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94224010
PAW double counting = 3147.28199666 -3085.65685520
entropy T*S EENTRO = 0.01973714
eigenvalues EBANDS = -637.61125277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56627219 eV
energy without entropy = -92.58600933 energy(sigma->0) = -92.57285123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8473084E+00 (-0.1728860E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0366936 magnetization
Broyden mixing:
rms(total) = 0.48001E+00 rms(broyden)= 0.47994E+00
rms(prec ) = 0.58363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1150 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3012.22306081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09281978
PAW double counting = 4843.90016309 -4782.39214414
entropy T*S EENTRO = 0.01801323
eigenvalues EBANDS = -612.64478510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71896377 eV
energy without entropy = -91.73697700 energy(sigma->0) = -91.72496818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3740124E+00 (-0.5478424E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0570693 magnetization
Broyden mixing:
rms(total) = 0.16079E+00 rms(broyden)= 0.16077E+00
rms(prec ) = 0.21977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1927 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3027.78231945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38744719
PAW double counting = 5614.83825287 -5553.33860654
entropy T*S EENTRO = 0.01588775
eigenvalues EBANDS = -597.99564336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34495135 eV
energy without entropy = -91.36083910 energy(sigma->0) = -91.35024726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8057943E-01 (-0.1296129E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0578832 magnetization
Broyden mixing:
rms(total) = 0.41960E-01 rms(broyden)= 0.41939E-01
rms(prec ) = 0.84619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.4386 1.0917 1.0917 1.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3043.48901075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38450635
PAW double counting = 5911.37272440 -5849.92842507
entropy T*S EENTRO = 0.01538921
eigenvalues EBANDS = -583.14958624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26437191 eV
energy without entropy = -91.27976112 energy(sigma->0) = -91.26950165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8730957E-02 (-0.3964801E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0484121 magnetization
Broyden mixing:
rms(total) = 0.28443E-01 rms(broyden)= 0.28433E-01
rms(prec ) = 0.51917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
2.4905 2.4905 0.9600 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3053.03977320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75684165
PAW double counting = 5924.05851983 -5862.62536752
entropy T*S EENTRO = 0.01592150
eigenvalues EBANDS = -573.95181340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25564095 eV
energy without entropy = -91.27156245 energy(sigma->0) = -91.26094812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4430316E-02 (-0.1125370E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0550692 magnetization
Broyden mixing:
rms(total) = 0.14323E-01 rms(broyden)= 0.14315E-01
rms(prec ) = 0.29663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
2.7572 1.8811 1.8811 0.9685 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3054.68450443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68112922
PAW double counting = 5844.63891382 -5783.16127191
entropy T*S EENTRO = 0.01617541
eigenvalues EBANDS = -572.28054357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26007127 eV
energy without entropy = -91.27624668 energy(sigma->0) = -91.26546307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3026049E-02 (-0.2555010E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0541339 magnetization
Broyden mixing:
rms(total) = 0.86293E-02 rms(broyden)= 0.86285E-02
rms(prec ) = 0.17927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
3.6933 2.5535 2.0666 1.1457 1.1457 0.9677 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3057.62590628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78588425
PAW double counting = 5867.56273320 -5806.08590234
entropy T*S EENTRO = 0.01599719
eigenvalues EBANDS = -569.44593353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26309732 eV
energy without entropy = -91.27909451 energy(sigma->0) = -91.26842972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3747596E-02 (-0.1372092E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0533355 magnetization
Broyden mixing:
rms(total) = 0.53387E-02 rms(broyden)= 0.53370E-02
rms(prec ) = 0.96582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
3.7305 2.4312 2.1424 0.9373 1.1493 1.1493 1.2049 1.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.23756982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79081475
PAW double counting = 5860.08247954 -5798.60104795
entropy T*S EENTRO = 0.01601884
eigenvalues EBANDS = -567.84757046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26684492 eV
energy without entropy = -91.28286375 energy(sigma->0) = -91.27218453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.3265294E-02 (-0.9917666E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0540196 magnetization
Broyden mixing:
rms(total) = 0.50571E-02 rms(broyden)= 0.50548E-02
rms(prec ) = 0.76237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
5.1385 2.5546 2.3419 1.1244 1.1244 1.3156 0.9109 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.62756409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78883801
PAW double counting = 5863.32766020 -5801.84731225
entropy T*S EENTRO = 0.01638632
eigenvalues EBANDS = -567.45814859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27011021 eV
energy without entropy = -91.28649653 energy(sigma->0) = -91.27557232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1362202E-02 (-0.3819347E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0528682 magnetization
Broyden mixing:
rms(total) = 0.37866E-02 rms(broyden)= 0.37854E-02
rms(prec ) = 0.54213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
5.8206 2.7490 2.0813 2.0813 1.1357 1.1357 0.9503 0.9503 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3060.01869369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80006794
PAW double counting = 5869.35660378 -5807.87973000
entropy T*S EENTRO = 0.01631170
eigenvalues EBANDS = -567.07606233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27147241 eV
energy without entropy = -91.28778411 energy(sigma->0) = -91.27690965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9562954E-03 (-0.2001359E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0528707 magnetization
Broyden mixing:
rms(total) = 0.13924E-02 rms(broyden)= 0.13906E-02
rms(prec ) = 0.24633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9996
6.8727 3.1603 2.5508 1.9724 1.1694 1.1694 1.2062 1.0051 0.9375 0.9761
0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.98775090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79282309
PAW double counting = 5866.63654201 -5805.15882022
entropy T*S EENTRO = 0.01621778
eigenvalues EBANDS = -567.10147065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27242871 eV
energy without entropy = -91.28864649 energy(sigma->0) = -91.27783463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8573955E-03 (-0.1343842E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0532039 magnetization
Broyden mixing:
rms(total) = 0.15428E-02 rms(broyden)= 0.15420E-02
rms(prec ) = 0.20278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.0936 3.4597 2.5652 2.1352 1.6655 0.9622 0.9622 1.1466 1.1466 0.9595
0.9595 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.94271326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79003971
PAW double counting = 5866.04407469 -5804.56517873
entropy T*S EENTRO = 0.01615682
eigenvalues EBANDS = -567.14569551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27328610 eV
energy without entropy = -91.28944292 energy(sigma->0) = -91.27867171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2414222E-03 (-0.1968901E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0531586 magnetization
Broyden mixing:
rms(total) = 0.92022E-03 rms(broyden)= 0.92018E-03
rms(prec ) = 0.11779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0624
7.3940 4.1063 2.6779 2.4690 1.8267 1.0319 1.0319 1.1504 1.1504 1.0664
1.0664 0.8968 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.91611246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78835477
PAW double counting = 5864.60358132 -5803.12437058
entropy T*S EENTRO = 0.01619355
eigenvalues EBANDS = -567.17120431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27352752 eV
energy without entropy = -91.28972107 energy(sigma->0) = -91.27892537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1221541E-03 (-0.3084277E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0530118 magnetization
Broyden mixing:
rms(total) = 0.38714E-03 rms(broyden)= 0.38612E-03
rms(prec ) = 0.50814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0299
7.5310 4.3284 2.5509 2.5509 1.9152 1.0405 1.0405 1.3376 1.1377 1.1377
1.0143 1.0143 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.90694701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78812261
PAW double counting = 5864.68292892 -5803.20376739
entropy T*S EENTRO = 0.01622763
eigenvalues EBANDS = -567.18024461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27364968 eV
energy without entropy = -91.28987731 energy(sigma->0) = -91.27905889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2775760E-04 (-0.3133280E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0530323 magnetization
Broyden mixing:
rms(total) = 0.20906E-03 rms(broyden)= 0.20901E-03
rms(prec ) = 0.28008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0263
7.8101 4.6226 2.7155 2.5112 1.9238 1.0573 1.0573 1.3840 1.1525 1.1525
1.0223 0.9755 0.9060 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.90468910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78819904
PAW double counting = 5865.10424507 -5803.62515747
entropy T*S EENTRO = 0.01621100
eigenvalues EBANDS = -567.18251616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27367744 eV
energy without entropy = -91.28988844 energy(sigma->0) = -91.27908110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1266405E-04 (-0.1417732E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0530457 magnetization
Broyden mixing:
rms(total) = 0.12090E-03 rms(broyden)= 0.12084E-03
rms(prec ) = 0.16442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0837
7.9361 4.8972 2.9165 2.6216 1.8946 1.8946 1.0555 1.0555 1.5329 1.1563
1.1563 1.3592 1.0197 1.0197 0.9057 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.90698399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78833352
PAW double counting = 5865.07944782 -5803.60040547
entropy T*S EENTRO = 0.01620887
eigenvalues EBANDS = -567.18032103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27369010 eV
energy without entropy = -91.28989897 energy(sigma->0) = -91.27909306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.8910658E-05 (-0.1203579E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0530457 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.89487899
-Hartree energ DENC = -3059.90926618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78843460
PAW double counting = 5865.06797442 -5803.58905577
entropy T*S EENTRO = 0.01620978
eigenvalues EBANDS = -567.17802606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27369901 eV
energy without entropy = -91.28990879 energy(sigma->0) = -91.27910227
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7583 2 -79.7358 3 -79.6612 4 -79.7518 5 -93.1096
6 -93.1884 7 -93.1687 8 -93.1610 9 -39.6500 10 -39.6479
11 -39.6811 12 -39.6614 13 -39.7284 14 -39.7072 15 -40.5652
16 -39.7352 17 -39.7170 18 -40.5448
E-fermi : -5.7217 XC(G=0): -2.5791 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3364 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.693 -16.779 -0.030 -0.021 -0.000 0.038 0.026 0.000
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-0.021 0.027 0.013 -10.262 0.061 -0.017 12.678 -0.082
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0.026 -0.034 -0.017 12.678 -0.082 0.023 -15.583 0.110
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total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.105 0.070 -0.001 0.042 0.028 -0.000
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0.105 0.098 2.252 -0.029 0.078 0.271 -0.018 0.054
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-0.000 -0.000 0.054 -0.083 0.425 0.015 -0.024 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 327.40820 1157.01830 -391.53372 -76.64749 -145.20895 -678.06381
Hartree 981.25684 1627.96034 450.68864 -55.74945 -93.25479 -441.04348
E(xc) -204.42510 -203.98459 -204.82180 0.02973 -0.18341 -0.60691
Local -1883.61987 -3345.51711 -649.89106 133.16043 230.89818 1095.89770
n-local 14.82143 14.63972 15.90757 -0.69281 0.80789 1.06343
augment 7.40355 6.95654 7.88625 0.07735 0.15066 0.70506
Kinetic 746.54401 732.94536 761.12231 -0.10584 6.91406 21.77433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0778853 -2.4483836 -3.1087634 0.0719115 0.1236361 -0.2736780
in kB -4.9313180 -3.9227448 -4.9807902 0.1152149 0.1980869 -0.4384806
external PRESSURE = -4.6116177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.384E+02 0.175E+03 0.584E+02 0.383E+02 -.188E+03 -.669E+02 0.977E-01 0.124E+02 0.861E+01 0.107E-03 -.181E-03 -.848E-04
-.185E+03 -.656E+02 0.959E+02 0.201E+03 0.714E+02 -.102E+03 -.159E+02 -.589E+01 0.632E+01 0.379E-03 0.753E-04 -.179E-03
0.960E+02 0.513E+02 -.205E+03 -.969E+02 -.566E+02 0.228E+03 0.881E+00 0.552E+01 -.229E+02 -.153E-03 -.136E-03 0.505E-03
0.130E+03 -.124E+03 0.849E+02 -.146E+03 0.125E+03 -.100E+03 0.166E+02 -.958E+00 0.156E+02 -.467E-04 0.130E-03 -.446E-04
0.102E+03 0.146E+03 -.196E+02 -.104E+03 -.148E+03 0.200E+02 0.267E+01 0.270E+01 -.211E+00 -.197E-03 0.352E-03 0.507E-03
-.164E+03 0.880E+02 0.379E+02 0.167E+03 -.896E+02 -.383E+02 -.312E+01 0.162E+01 0.409E+00 0.163E-03 0.350E-03 -.115E-03
0.102E+03 -.106E+03 -.125E+03 -.103E+03 0.109E+03 0.127E+03 0.741E+00 -.249E+01 -.173E+01 0.205E-04 -.538E-03 0.352E-03
-.524E+02 -.159E+03 0.810E+02 0.530E+02 0.162E+03 -.817E+02 -.630E+00 -.311E+01 0.579E+00 0.355E-03 -.125E-03 -.118E-03
0.626E+01 0.399E+02 -.329E+02 -.605E+01 -.424E+02 0.350E+02 -.164E+00 0.253E+01 -.202E+01 -.104E-04 -.364E-04 0.559E-04
0.439E+02 0.195E+02 0.276E+02 -.463E+02 -.199E+02 -.298E+02 0.241E+01 0.304E+00 0.205E+01 -.466E-04 -.566E-05 -.355E-05
-.267E+02 0.259E+02 0.416E+02 0.277E+02 -.273E+02 -.444E+02 -.906E+00 0.142E+01 0.272E+01 0.197E-04 -.463E-05 -.455E-04
-.437E+02 0.124E+02 -.284E+02 0.458E+02 -.127E+02 0.306E+02 -.214E+01 0.223E+00 -.230E+01 0.353E-04 0.200E-04 0.232E-04
0.490E+02 -.196E+02 -.113E+02 -.520E+02 0.203E+02 0.113E+02 0.306E+01 -.865E+00 0.518E-01 -.346E-04 -.904E-05 0.443E-04
-.110E+02 -.288E+02 -.461E+02 0.125E+02 0.303E+02 0.484E+02 -.161E+01 -.143E+01 -.232E+01 0.155E-04 0.141E-04 0.712E-04
-.499E+00 -.773E+01 0.150E+02 0.239E+01 0.113E+02 -.178E+02 -.191E+01 -.372E+01 0.279E+01 0.294E-04 -.376E-05 0.117E-04
0.268E+01 -.254E+02 0.491E+02 -.325E+01 0.264E+02 -.521E+02 0.555E+00 -.912E+00 0.303E+01 0.266E-04 0.204E-04 -.548E-04
-.274E+02 -.415E+02 -.169E+02 0.288E+02 0.438E+02 0.187E+02 -.131E+01 -.225E+01 -.186E+01 0.104E-04 0.350E-04 0.349E-05
0.163E+02 0.107E+02 -.123E+02 -.182E+02 -.144E+02 0.150E+02 0.191E+01 0.373E+01 -.280E+01 0.251E-04 -.210E-05 0.296E-04
-----------------------------------------------------------------------------------------------
-.124E+01 -.882E+01 -.596E+01 -.355E-13 0.284E-13 -.675E-13 0.122E+01 0.882E+01 0.598E+01 0.698E-03 -.452E-04 0.958E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75458 2.25208 4.97037 0.050908 0.056025 0.044462
5.96489 4.59392 4.26637 -0.085357 -0.095177 0.040478
3.09735 3.48603 6.74521 -0.047309 0.242488 -0.124356
3.50694 5.51154 4.99731 0.074356 -0.018532 -0.029490
3.35439 2.14435 5.82079 -0.056608 0.052718 0.148607
6.16059 2.98360 4.53673 0.006928 -0.005904 0.004390
2.90991 5.10765 6.47888 -0.056845 -0.112414 0.137485
4.96321 5.89257 4.31980 -0.080714 -0.022249 -0.041442
3.43423 0.99001 6.74624 0.040555 0.051482 0.049506
2.23131 2.00027 4.85752 0.008416 -0.046923 -0.083019
6.59083 2.32724 3.27473 0.069631 0.038691 0.014312
7.17253 2.86480 5.62815 -0.067044 -0.096416 -0.052094
1.47329 5.50277 6.46333 0.047273 -0.121381 0.055678
3.67001 5.79188 7.56364 -0.025045 0.052794 -0.046433
3.40691 9.28614 5.06417 -0.011957 -0.115979 -0.028578
4.70697 6.32379 2.92216 -0.008458 0.079531 0.028561
5.57953 6.93801 5.17461 0.137932 0.072081 -0.056429
3.12339 8.72852 5.48057 0.003337 -0.010836 -0.061639
-----------------------------------------------------------------------------------
total drift: -0.021741 -0.000191 0.022759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2736990109 eV
energy without entropy= -91.2899087950 energy(sigma->0) = -91.27910227
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.979 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.240 2.961 0.006 4.207
4 1.240 2.964 0.006 4.209
5 0.674 0.957 0.305 1.936
6 0.671 0.951 0.306 1.928
7 0.674 0.955 0.299 1.928
8 0.675 0.957 0.305 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.663
User time (sec): 155.847
System time (sec): 0.816
Elapsed time (sec): 156.887
Maximum memory used (kb): 886592.
Average memory used (kb): N/A
Minor page faults: 178290
Major page faults: 0
Voluntary context switches: 4101